List of works - Jan Florian

A Transition-State Perspective on Y-Family DNA Polymerase η Fidelity in Comparison with X-Family DNA Polymerases λ and β

scientific article published on 14 March 2019

An abridged transition state model to derive structure, dynamics, and energy components of DNA polymerase β fidelity.

scientific article

CH···π interactions do not contribute to hydrogen transfer catalysis by glycerol dehydratase

scientific article published on 02 September 2011

Calcium-independent calmodulin binding and two-metal-ion catalytic mechanism of anthrax edema factor.

scientific article

Catalytic Effects of Mutations of Distant Protein Residues in Human DNA Polymerase β: Theory and Experiment ⬇️

scientific article published on October 29, 2012

Chelation of Vanadium(V) by Difluoromethylene Bisphosphonate, a Structural Analogue of Pyrophosphate

scientific article published on 12 July 2007

Computer simulations of enzyme catalysis: finding out what has been optimized by evolution.

scientific article

Computer simulations of the catalytic mechanism of wild-type and mutant β-phosphoglucomutase.

scientific article

DNA Polymerase λ Active Site Favors a Mutagenic Mispair between the Enol Form of Deoxyguanosine Triphosphate Substrate and the Keto Form of Thymidine Template: A Free Energy Perturbation Study.

scientific article published on 21 July 2017

Decomposition of the solvation free energies of deoxyribonucleoside triphosphates using the free energy perturbation method

scientific article published on 01 June 2006

Double Proton Transfer: From the Formamide Dimer to the Adenine.cntdot..cntdot..cntdot.Thymine Base Pair

Empirical valence bond simulations of the chemical mechanism of ATP to cAMP conversion by anthrax edema factor.

scientific article

Flexible Docking-Based Molecular Dynamics/Steered Molecular Dynamics Calculations of Protein–Protein Contacts in a Complex of Cytochrome P450 1A2 with Cytochrome b5

article

Free energy simulations of uncatalyzed DNA replication fidelity: structure and stability of T.G and dTTP.G terminal DNA mismatches flanked by a single dangling nucleotide

scientific article published on 01 June 2006

Insights from Atomic-Resolution X-Ray Structures of Chemically Synthesized HIV-1 Protease in Complex with Inhibitors

scientific article

Intramolecular Base Stacking of Dinucleoside Monophosphate Anions in Aqueous Solution ⬇️

scientific article published on March 12, 2012

Lipid molecules can induce an opening of membrane-facing tunnels in cytochrome P450 1A2.

scientific article

Mechanistic alternatives in phosphate monoester hydrolysis: what conclusions can be drawn from available experimental data?

scientific article

Membrane-Anchored Cytochrome P450 1A2-Cytochrome b5 Complex Features an X-Shaped Contact between Antiparallel Transmembrane Helices.

scientific article published on 16 March 2016

Metal Ion Complexes of N,N'-Bis(2-Pyridylmethyl)-trans-1,2-Diaminocyclohexane-N,N'-Diacetic Acid, H2bpcd: Cis/Trans Isomerization Equilibria.

scientific article

Metal Ion Complexes of N,N'-Bis(2-Pyridylmethyl)-trans-1,2-Diaminocyclohexane-N,N'-Diacetic Acid, H2bpcd: Lanthanide(III)-bpcd2- Cationic Complexes.

scientific article

Metal ion complexes of N,N'-bis(2-pyridylmethyl)-1,3-diaminopropane-N,N'-diacetic acid, H2bppd

scientific article published on 21 March 2014

Nitramine anion fragmentation: a mass spectrometric and Ab initio study

scientific article published on 20 February 2007

Probing the two-metal ion mechanism in the restriction endonuclease BamHI.

scientific article published on 17 November 2007

Proton Transfer in the Adenine-Thymine Base Pair

scientific article published in 1994

Quantum mechanical analysis of nonenzymatic nucleotidyl transfer reactions: kinetic and thermodynamic effects of β-γ bridging groups of dNTP substrates

scientific article

Remarkable rate enhancement of orotidine 5'-monophosphate decarboxylase is due to transition-state stabilization rather than to ground-state destabilization.

scientific article published in December 2000

Structural and kinetic analyses of the interaction of anthrax adenylyl cyclase toxin with reaction products cAMP and pyrophosphate.

scientific article

Structure, energetics, and harmonic vibrational spectra of the adenine-thymine and adenine-thymine base pairs: gradient nonempirical and semiempirical study

article

Transition State Analogues for Nucleotidyl Transfer Reactions: Structure and Stability of Pentavalent Vanadate and Phosphate Ester Dianions

scientific article published on 01 August 2006

Uniform Free-Energy Profiles of the P-O Bond Formation and Cleavage Reactions Catalyzed by DNA Polymerases β and λ.

scientific article

List of works by Jan Florian

A Transition-State Perspective on Y-Family DNA Polymerase η Fidelity in Comparison with X-Family DNA Polymerases λ and β

An abridged transition state model to derive structure, dynamics, and energy components of DNA polymerase β fidelity.

CH···π interactions do not contribute to hydrogen transfer catalysis by glycerol dehydratase

Calcium-independent calmodulin binding and two-metal-ion catalytic mechanism of anthrax edema factor.

Catalytic Effects of Mutations of Distant Protein Residues in Human DNA Polymerase β: Theory and Experiment ⬇️

Chelation of Vanadium(V) by Difluoromethylene Bisphosphonate, a Structural Analogue of Pyrophosphate

Computer simulations of enzyme catalysis: finding out what has been optimized by evolution.

Computer simulations of the catalytic mechanism of wild-type and mutant β-phosphoglucomutase.

DNA Polymerase λ Active Site Favors a Mutagenic Mispair between the Enol Form of Deoxyguanosine Triphosphate Substrate and the Keto Form of Thymidine Template: A Free Energy Perturbation Study.

Decomposition of the solvation free energies of deoxyribonucleoside triphosphates using the free energy perturbation method

Double Proton Transfer: From the Formamide Dimer to the Adenine.cntdot..cntdot..cntdot.Thymine Base Pair

Empirical valence bond simulations of the chemical mechanism of ATP to cAMP conversion by anthrax edema factor.

Flexible Docking-Based Molecular Dynamics/Steered Molecular Dynamics Calculations of Protein–Protein Contacts in a Complex of Cytochrome P450 1A2 with Cytochrome b5

Free energy simulations of uncatalyzed DNA replication fidelity: structure and stability of T.G and dTTP.G terminal DNA mismatches flanked by a single dangling nucleotide

Insights from Atomic-Resolution X-Ray Structures of Chemically Synthesized HIV-1 Protease in Complex with Inhibitors

Intramolecular Base Stacking of Dinucleoside Monophosphate Anions in Aqueous Solution ⬇️

Lipid molecules can induce an opening of membrane-facing tunnels in cytochrome P450 1A2.

Mechanistic alternatives in phosphate monoester hydrolysis: what conclusions can be drawn from available experimental data?

Membrane-Anchored Cytochrome P450 1A2-Cytochrome b5 Complex Features an X-Shaped Contact between Antiparallel Transmembrane Helices.

Metal Ion Complexes of N,N'-Bis(2-Pyridylmethyl)-trans-1,2-Diaminocyclohexane-N,N'-Diacetic Acid, H2bpcd: Cis/Trans Isomerization Equilibria.

Metal Ion Complexes of N,N'-Bis(2-Pyridylmethyl)-trans-1,2-Diaminocyclohexane-N,N'-Diacetic Acid, H2bpcd: Lanthanide(III)-bpcd2- Cationic Complexes.

Metal ion complexes of N,N'-bis(2-pyridylmethyl)-1,3-diaminopropane-N,N'-diacetic acid, H2bppd

Nitramine anion fragmentation: a mass spectrometric and Ab initio study

Probing the two-metal ion mechanism in the restriction endonuclease BamHI.

Proton Transfer in the Adenine-Thymine Base Pair

Quantum mechanical analysis of nonenzymatic nucleotidyl transfer reactions: kinetic and thermodynamic effects of β-γ bridging groups of dNTP substrates

Remarkable rate enhancement of orotidine 5'-monophosphate decarboxylase is due to transition-state stabilization rather than to ground-state destabilization.

Structural and kinetic analyses of the interaction of anthrax adenylyl cyclase toxin with reaction products cAMP and pyrophosphate.

Structure, energetics, and harmonic vibrational spectra of the adenine-thymine and adenine*-thymine* base pairs: gradient nonempirical and semiempirical study

Transition State Analogues for Nucleotidyl Transfer Reactions: Structure and Stability of Pentavalent Vanadate and Phosphate Ester Dianions

Uniform Free-Energy Profiles of the P-O Bond Formation and Cleavage Reactions Catalyzed by DNA Polymerases β and λ.

Structure, energetics, and harmonic vibrational spectra of the adenine-thymine and adenine-thymine base pairs: gradient nonempirical and semiempirical study